Starting phenix.real_space_refine on Thu Jul 31 14:27:17 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8gh3_40032/07_2025/8gh3_40032.cif Found real_map, /net/cci-nas-00/data/ceres_data/8gh3_40032/07_2025/8gh3_40032.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.53 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8gh3_40032/07_2025/8gh3_40032.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8gh3_40032/07_2025/8gh3_40032.map" model { file = "/net/cci-nas-00/data/ceres_data/8gh3_40032/07_2025/8gh3_40032.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8gh3_40032/07_2025/8gh3_40032.cif" } resolution = 3.53 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.016 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 81 5.16 5 C 8551 2.51 5 N 2392 2.21 5 O 2491 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 13515 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 2390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 323, 2390 Classifications: {'peptide': 323} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 299} Chain: "B" Number of atoms: 2390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 323, 2390 Classifications: {'peptide': 323} Modifications used: {'COO': 1} Link IDs: {'PCIS': 3, 'PTRANS': 20, 'TRANS': 299} Chain: "C" Number of atoms: 2390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 323, 2390 Classifications: {'peptide': 323} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 299} Chain: "D" Number of atoms: 2390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 323, 2390 Classifications: {'peptide': 323} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 21, 'TRANS': 299} Chain: "E" Number of atoms: 1977 Number of conformers: 1 Conformer: "" Number of residues, atoms: 252, 1977 Classifications: {'peptide': 252} Link IDs: {'PTRANS': 11, 'TRANS': 240} Chain breaks: 1 Chain: "F" Number of atoms: 1978 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 1978 Classifications: {'peptide': 254} Link IDs: {'PTRANS': 12, 'TRANS': 241} Chain breaks: 1 Time building chain proxies: 9.18, per 1000 atoms: 0.68 Number of scatterers: 13515 At special positions: 0 Unit cell: (101.48, 116.1, 158.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 81 16.00 O 2491 8.00 N 2392 7.00 C 8551 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.31 Conformation dependent library (CDL) restraints added in 2.1 seconds 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3308 Finding SS restraints... Secondary structure from input PDB file: 73 helices and 17 sheets defined 58.0% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.30 Creating SS restraints... Processing helix chain 'A' and resid 13 through 22 Processing helix chain 'A' and resid 38 through 47 Processing helix chain 'A' and resid 69 through 76 Processing helix chain 'A' and resid 95 through 116 removed outlier: 3.831A pdb=" N LEU A 99 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N ASN A 101 " --> pdb=" O ASP A 97 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N VAL A 102 " --> pdb=" O ASP A 98 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ASN A 103 " --> pdb=" O LEU A 99 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N SER A 116 " --> pdb=" O LEU A 112 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 145 Proline residue: A 135 - end of helix Processing helix chain 'A' and resid 156 through 171 removed outlier: 3.961A pdb=" N GLY A 160 " --> pdb=" O SER A 156 " (cutoff:3.500A) Processing helix chain 'A' and resid 194 through 197 removed outlier: 3.660A pdb=" N ILE A 197 " --> pdb=" O TYR A 194 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 194 through 197' Processing helix chain 'A' and resid 207 through 225 removed outlier: 3.662A pdb=" N GLN A 215 " --> pdb=" O ARG A 211 " (cutoff:3.500A) removed outlier: 6.233A pdb=" N GLY A 218 " --> pdb=" O VAL A 214 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N THR A 219 " --> pdb=" O GLN A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 233 through 252 removed outlier: 3.508A pdb=" N GLY A 239 " --> pdb=" O MET A 235 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA A 240 " --> pdb=" O ALA A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 317 removed outlier: 3.959A pdb=" N MET A 300 " --> pdb=" O VAL A 296 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LYS A 310 " --> pdb=" O GLY A 306 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 23 removed outlier: 4.201A pdb=" N SER B 16 " --> pdb=" O GLY B 12 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU B 17 " --> pdb=" O ILE B 13 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ARG B 23 " --> pdb=" O LEU B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 38 through 47 removed outlier: 4.157A pdb=" N ASP B 45 " --> pdb=" O GLY B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 76 Processing helix chain 'B' and resid 100 through 118 removed outlier: 4.303A pdb=" N LEU B 110 " --> pdb=" O ILE B 106 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N THR B 113 " --> pdb=" O ASP B 109 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL B 117 " --> pdb=" O THR B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 129 through 145 Proline residue: B 135 - end of helix Processing helix chain 'B' and resid 156 through 169 removed outlier: 3.877A pdb=" N GLY B 160 " --> pdb=" O SER B 156 " (cutoff:3.500A) Processing helix chain 'B' and resid 203 through 216 removed outlier: 4.145A pdb=" N GLU B 209 " --> pdb=" O SER B 205 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLN B 215 " --> pdb=" O ARG B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 217 through 225 removed outlier: 3.991A pdb=" N ALA B 224 " --> pdb=" O GLU B 220 " (cutoff:3.500A) Processing helix chain 'B' and resid 232 through 251 Processing helix chain 'B' and resid 294 through 322 removed outlier: 4.075A pdb=" N GLU B 299 " --> pdb=" O THR B 295 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N MET B 300 " --> pdb=" O VAL B 296 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS B 310 " --> pdb=" O GLY B 306 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N LYS B 322 " --> pdb=" O PHE B 318 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 25 removed outlier: 3.877A pdb=" N GLN C 15 " --> pdb=" O GLY C 11 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N SER C 16 " --> pdb=" O GLY C 12 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG C 23 " --> pdb=" O LEU C 19 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU C 24 " --> pdb=" O LEU C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 38 through 46 Processing helix chain 'C' and resid 69 through 74 removed outlier: 3.753A pdb=" N THR C 73 " --> pdb=" O ASP C 69 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 94 removed outlier: 3.762A pdb=" N MET C 94 " --> pdb=" O LYS C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 95 through 116 Processing helix chain 'C' and resid 129 through 144 Proline residue: C 135 - end of helix Processing helix chain 'C' and resid 157 through 171 Processing helix chain 'C' and resid 203 through 226 removed outlier: 3.796A pdb=" N GLU C 209 " --> pdb=" O SER C 205 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N GLY C 218 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N THR C 219 " --> pdb=" O GLN C 215 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N GLU C 220 " --> pdb=" O VAL C 216 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL C 221 " --> pdb=" O ALA C 217 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N VAL C 222 " --> pdb=" O GLY C 218 " (cutoff:3.500A) Processing helix chain 'C' and resid 231 through 251 removed outlier: 3.853A pdb=" N MET C 235 " --> pdb=" O ALA C 231 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 319 removed outlier: 4.396A pdb=" N GLU C 302 " --> pdb=" O LYS C 298 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N GLU C 303 " --> pdb=" O GLU C 299 " (cutoff:3.500A) Processing helix chain 'D' and resid 11 through 23 removed outlier: 4.021A pdb=" N SER D 16 " --> pdb=" O GLY D 12 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N LEU D 17 " --> pdb=" O ILE D 13 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ARG D 23 " --> pdb=" O LEU D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 38 through 46 Processing helix chain 'D' and resid 95 through 118 removed outlier: 4.740A pdb=" N GLY D 105 " --> pdb=" O ASN D 101 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE D 106 " --> pdb=" O VAL D 102 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU D 110 " --> pdb=" O ILE D 106 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N CYS D 114 " --> pdb=" O LEU D 110 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N SER D 116 " --> pdb=" O LEU D 112 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL D 117 " --> pdb=" O THR D 113 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER D 118 " --> pdb=" O CYS D 114 " (cutoff:3.500A) Processing helix chain 'D' and resid 129 through 143 removed outlier: 3.625A pdb=" N THR D 133 " --> pdb=" O PRO D 129 " (cutoff:3.500A) Proline residue: D 135 - end of helix Processing helix chain 'D' and resid 156 through 171 removed outlier: 4.564A pdb=" N GLY D 160 " --> pdb=" O SER D 156 " (cutoff:3.500A) Processing helix chain 'D' and resid 203 through 216 removed outlier: 3.643A pdb=" N GLU D 209 " --> pdb=" O SER D 205 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL D 214 " --> pdb=" O ILE D 210 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N GLN D 215 " --> pdb=" O ARG D 211 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 216 through 225 removed outlier: 3.572A pdb=" N GLU D 220 " --> pdb=" O VAL D 216 " (cutoff:3.500A) Processing helix chain 'D' and resid 232 through 252 removed outlier: 4.455A pdb=" N HIS D 245 " --> pdb=" O ARG D 241 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 317 removed outlier: 3.751A pdb=" N GLU D 299 " --> pdb=" O THR D 295 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLY D 306 " --> pdb=" O GLU D 302 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N THR D 317 " --> pdb=" O ALA D 313 " (cutoff:3.500A) Processing helix chain 'E' and resid 362 through 373 removed outlier: 5.403A pdb=" N GLN E 371 " --> pdb=" O ILE E 367 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N LEU E 372 " --> pdb=" O ALA E 368 " (cutoff:3.500A) Processing helix chain 'E' and resid 374 through 387 removed outlier: 3.640A pdb=" N ALA E 378 " --> pdb=" O ASN E 374 " (cutoff:3.500A) Processing helix chain 'E' and resid 392 through 406 removed outlier: 4.071A pdb=" N GLU E 405 " --> pdb=" O THR E 401 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN E 406 " --> pdb=" O THR E 402 " (cutoff:3.500A) Processing helix chain 'E' and resid 408 through 422 removed outlier: 3.547A pdb=" N ILE E 414 " --> pdb=" O CYS E 410 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU E 422 " --> pdb=" O HIS E 418 " (cutoff:3.500A) Processing helix chain 'E' and resid 428 through 441 removed outlier: 3.626A pdb=" N LEU E 433 " --> pdb=" O VAL E 429 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ALA E 434 " --> pdb=" O HIS E 430 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N VAL E 435 " --> pdb=" O ALA E 431 " (cutoff:3.500A) Processing helix chain 'E' and resid 442 through 455 Processing helix chain 'E' and resid 512 through 524 removed outlier: 3.753A pdb=" N SER E 524 " --> pdb=" O LEU E 520 " (cutoff:3.500A) Processing helix chain 'E' and resid 529 through 541 removed outlier: 3.894A pdb=" N LEU E 540 " --> pdb=" O ARG E 536 " (cutoff:3.500A) Processing helix chain 'E' and resid 544 through 557 removed outlier: 3.993A pdb=" N TRP E 548 " --> pdb=" O ASP E 544 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N LYS E 550 " --> pdb=" O HIS E 546 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N LEU E 555 " --> pdb=" O LEU E 551 " (cutoff:3.500A) Processing helix chain 'E' and resid 560 through 575 removed outlier: 3.653A pdb=" N ALA E 564 " --> pdb=" O ARG E 560 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU E 566 " --> pdb=" O GLN E 562 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ALA E 567 " --> pdb=" O GLU E 563 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N TYR E 568 " --> pdb=" O ALA E 564 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ILE E 574 " --> pdb=" O ARG E 570 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN E 575 " --> pdb=" O ALA E 571 " (cutoff:3.500A) Processing helix chain 'E' and resid 578 through 591 removed outlier: 4.248A pdb=" N MET E 582 " --> pdb=" O TYR E 578 " (cutoff:3.500A) Processing helix chain 'E' and resid 594 through 611 removed outlier: 3.702A pdb=" N ALA E 598 " --> pdb=" O GLN E 594 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS E 601 " --> pdb=" O LEU E 597 " (cutoff:3.500A) Processing helix chain 'E' and resid 621 through 623 No H-bonds generated for 'chain 'E' and resid 621 through 623' Processing helix chain 'E' and resid 624 through 629 Processing helix chain 'E' and resid 630 through 632 No H-bonds generated for 'chain 'E' and resid 630 through 632' Processing helix chain 'E' and resid 633 through 638 removed outlier: 4.525A pdb=" N ASN E 636 " --> pdb=" O MET E 633 " (cutoff:3.500A) Processing helix chain 'E' and resid 640 through 645 removed outlier: 3.776A pdb=" N GLU E 645 " --> pdb=" O SER E 641 " (cutoff:3.500A) Processing helix chain 'E' and resid 646 through 649 Processing helix chain 'F' and resid 354 through 359 removed outlier: 4.086A pdb=" N TYR F 358 " --> pdb=" O PRO F 355 " (cutoff:3.500A) Processing helix chain 'F' and resid 361 through 373 removed outlier: 4.374A pdb=" N GLU F 365 " --> pdb=" O LYS F 361 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU F 370 " --> pdb=" O GLY F 366 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N GLN F 371 " --> pdb=" O ILE F 367 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LEU F 372 " --> pdb=" O ALA F 368 " (cutoff:3.500A) Processing helix chain 'F' and resid 374 through 389 removed outlier: 4.367A pdb=" N ALA F 378 " --> pdb=" O ASN F 374 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 406 removed outlier: 3.753A pdb=" N TRP F 396 " --> pdb=" O ASN F 392 " (cutoff:3.500A) Processing helix chain 'F' and resid 408 through 423 removed outlier: 3.609A pdb=" N ILE F 414 " --> pdb=" O CYS F 410 " (cutoff:3.500A) Processing helix chain 'F' and resid 426 through 441 removed outlier: 3.806A pdb=" N HIS F 430 " --> pdb=" O ASP F 426 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL F 435 " --> pdb=" O ALA F 431 " (cutoff:3.500A) Processing helix chain 'F' and resid 442 through 457 removed outlier: 3.753A pdb=" N GLN F 457 " --> pdb=" O TRP F 453 " (cutoff:3.500A) Processing helix chain 'F' and resid 490 through 507 Processing helix chain 'F' and resid 510 through 524 Processing helix chain 'F' and resid 526 through 541 removed outlier: 3.694A pdb=" N ALA F 530 " --> pdb=" O ARG F 526 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ARG F 541 " --> pdb=" O ALA F 537 " (cutoff:3.500A) Processing helix chain 'F' and resid 545 through 558 removed outlier: 3.587A pdb=" N GLY F 558 " --> pdb=" O THR F 554 " (cutoff:3.500A) Processing helix chain 'F' and resid 560 through 575 removed outlier: 4.082A pdb=" N ALA F 564 " --> pdb=" O ARG F 560 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU F 566 " --> pdb=" O GLN F 562 " (cutoff:3.500A) Processing helix chain 'F' and resid 578 through 592 removed outlier: 3.857A pdb=" N MET F 582 " --> pdb=" O TYR F 578 " (cutoff:3.500A) Processing helix chain 'F' and resid 594 through 610 Processing helix chain 'F' and resid 613 through 617 Processing helix chain 'F' and resid 619 through 638 removed outlier: 4.335A pdb=" N ALA F 623 " --> pdb=" O GLY F 619 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ARG F 625 " --> pdb=" O ARG F 621 " (cutoff:3.500A) removed outlier: 5.905A pdb=" N GLY F 626 " --> pdb=" O ILE F 622 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU F 627 " --> pdb=" O ALA F 623 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET F 638 " --> pdb=" O THR F 634 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 55 through 59 removed outlier: 6.075A pdb=" N LEU A 31 " --> pdb=" O LYS A 57 " (cutoff:3.500A) removed outlier: 7.768A pdb=" N ALA A 59 " --> pdb=" O LEU A 31 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU A 33 " --> pdb=" O ALA A 59 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N TYR A 34 " --> pdb=" O VAL A 6 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU A 153 " --> pdb=" O PHE A 123 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 181 through 182 Processing sheet with id=AA3, first strand: chain 'A' and resid 257 through 263 removed outlier: 3.672A pdb=" N ALA A 260 " --> pdb=" O MET A 275 " (cutoff:3.500A) removed outlier: 5.447A pdb=" N ARG A 287 " --> pdb=" O PRO A 276 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N VAL A 278 " --> pdb=" O GLU A 285 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 5 through 7 removed outlier: 3.529A pdb=" N VAL B 83 " --> pdb=" O ALA B 5 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 29 through 30 removed outlier: 6.968A pdb=" N SER B 29 " --> pdb=" O THR B 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 33 through 35 removed outlier: 6.688A pdb=" N LEU B 33 " --> pdb=" O ALA B 59 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'B' and resid 123 through 125 Processing sheet with id=AA8, first strand: chain 'B' and resid 181 through 183 Processing sheet with id=AA9, first strand: chain 'B' and resid 257 through 263 removed outlier: 4.027A pdb=" N ALA B 260 " --> pdb=" O MET B 275 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N MET B 275 " --> pdb=" O ALA B 260 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ARG B 286 " --> pdb=" O VAL B 278 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 2 through 4 removed outlier: 8.014A pdb=" N LYS C 57 " --> pdb=" O SER C 29 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N LEU C 31 " --> pdb=" O LYS C 57 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 81 through 84 removed outlier: 3.751A pdb=" N CYS C 124 " --> pdb=" O PHE C 82 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N PHE C 123 " --> pdb=" O LEU C 153 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 181 through 183 Processing sheet with id=AB4, first strand: chain 'C' and resid 257 through 263 removed outlier: 4.059A pdb=" N ALA C 260 " --> pdb=" O MET C 275 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N MET C 275 " --> pdb=" O ALA C 260 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 55 through 57 removed outlier: 6.183A pdb=" N VAL D 4 " --> pdb=" O SER D 32 " (cutoff:3.500A) removed outlier: 7.969A pdb=" N TYR D 34 " --> pdb=" O VAL D 4 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N VAL D 6 " --> pdb=" O TYR D 34 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 181 through 183 Processing sheet with id=AB7, first strand: chain 'D' and resid 257 through 258 removed outlier: 4.084A pdb=" N ARG D 286 " --> pdb=" O VAL D 278 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 261 through 263 691 hydrogen bonds defined for protein. 2034 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.26 Time building geometry restraints manager: 3.93 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4434 1.34 - 1.46: 1341 1.46 - 1.57: 7848 1.57 - 1.69: 0 1.69 - 1.81: 140 Bond restraints: 13763 Sorted by residual: bond pdb=" C LEU D 63 " pdb=" N PRO D 64 " ideal model delta sigma weight residual 1.329 1.352 -0.022 1.18e-02 7.18e+03 3.63e+00 bond pdb=" C LYS D 91 " pdb=" N PRO D 92 " ideal model delta sigma weight residual 1.331 1.352 -0.021 1.27e-02 6.20e+03 2.69e+00 bond pdb=" N VAL A 126 " pdb=" CA VAL A 126 " ideal model delta sigma weight residual 1.459 1.439 0.020 1.25e-02 6.40e+03 2.58e+00 bond pdb=" CA ASN D 169 " pdb=" C ASN D 169 " ideal model delta sigma weight residual 1.522 1.501 0.022 1.38e-02 5.25e+03 2.47e+00 bond pdb=" CA HIS D 172 " pdb=" C HIS D 172 " ideal model delta sigma weight residual 1.528 1.511 0.017 1.11e-02 8.12e+03 2.38e+00 ... (remaining 13758 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.98: 18289 1.98 - 3.96: 363 3.96 - 5.93: 57 5.93 - 7.91: 10 7.91 - 9.89: 3 Bond angle restraints: 18722 Sorted by residual: angle pdb=" N VAL B 85 " pdb=" CA VAL B 85 " pdb=" C VAL B 85 " ideal model delta sigma weight residual 113.20 108.26 4.94 9.60e-01 1.09e+00 2.64e+01 angle pdb=" N VAL D 85 " pdb=" CA VAL D 85 " pdb=" C VAL D 85 " ideal model delta sigma weight residual 113.47 108.99 4.48 1.01e+00 9.80e-01 1.97e+01 angle pdb=" N ASN D 169 " pdb=" CA ASN D 169 " pdb=" C ASN D 169 " ideal model delta sigma weight residual 113.01 107.93 5.08 1.20e+00 6.94e-01 1.79e+01 angle pdb=" C ASN D 128 " pdb=" N PRO D 129 " pdb=" CA PRO D 129 " ideal model delta sigma weight residual 127.00 136.89 -9.89 2.40e+00 1.74e-01 1.70e+01 angle pdb=" N VAL A 130 " pdb=" CA VAL A 130 " pdb=" C VAL A 130 " ideal model delta sigma weight residual 109.34 117.56 -8.22 2.08e+00 2.31e-01 1.56e+01 ... (remaining 18717 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.63: 7502 16.63 - 33.26: 715 33.26 - 49.89: 150 49.89 - 66.52: 28 66.52 - 83.15: 17 Dihedral angle restraints: 8412 sinusoidal: 3274 harmonic: 5138 Sorted by residual: dihedral pdb=" CA LEU B 63 " pdb=" C LEU B 63 " pdb=" N PRO B 64 " pdb=" CA PRO B 64 " ideal model delta harmonic sigma weight residual 0.00 -44.54 44.54 0 5.00e+00 4.00e-02 7.93e+01 dihedral pdb=" CA ASN B 128 " pdb=" C ASN B 128 " pdb=" N PRO B 129 " pdb=" CA PRO B 129 " ideal model delta harmonic sigma weight residual 0.00 -32.48 32.48 0 5.00e+00 4.00e-02 4.22e+01 dihedral pdb=" CA GLU A 267 " pdb=" C GLU A 267 " pdb=" N HIS A 268 " pdb=" CA HIS A 268 " ideal model delta harmonic sigma weight residual -180.00 -153.60 -26.40 0 5.00e+00 4.00e-02 2.79e+01 ... (remaining 8409 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 1520 0.038 - 0.077: 501 0.077 - 0.115: 181 0.115 - 0.154: 15 0.154 - 0.192: 2 Chirality restraints: 2219 Sorted by residual: chirality pdb=" CG LEU E 637 " pdb=" CB LEU E 637 " pdb=" CD1 LEU E 637 " pdb=" CD2 LEU E 637 " both_signs ideal model delta sigma weight residual False -2.59 -2.40 -0.19 2.00e-01 2.50e+01 9.23e-01 chirality pdb=" CB VAL C 85 " pdb=" CA VAL C 85 " pdb=" CG1 VAL C 85 " pdb=" CG2 VAL C 85 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 8.17e-01 chirality pdb=" CB THR C 232 " pdb=" CA THR C 232 " pdb=" OG1 THR C 232 " pdb=" CG2 THR C 232 " both_signs ideal model delta sigma weight residual False 2.55 2.41 0.15 2.00e-01 2.50e+01 5.37e-01 ... (remaining 2216 not shown) Planarity restraints: 2434 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU D 63 " -0.069 5.00e-02 4.00e+02 1.02e-01 1.68e+01 pdb=" N PRO D 64 " 0.177 5.00e-02 4.00e+02 pdb=" CA PRO D 64 " -0.052 5.00e-02 4.00e+02 pdb=" CD PRO D 64 " -0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLU E 389 " -0.031 5.00e-02 4.00e+02 4.65e-02 3.46e+00 pdb=" N PRO E 390 " 0.080 5.00e-02 4.00e+02 pdb=" CA PRO E 390 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO E 390 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA CYS C 124 " 0.009 2.00e-02 2.50e+03 1.74e-02 3.02e+00 pdb=" C CYS C 124 " -0.030 2.00e-02 2.50e+03 pdb=" O CYS C 124 " 0.011 2.00e-02 2.50e+03 pdb=" N ILE C 125 " 0.010 2.00e-02 2.50e+03 ... (remaining 2431 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 1504 2.75 - 3.28: 14123 3.28 - 3.82: 21878 3.82 - 4.36: 24521 4.36 - 4.90: 42105 Nonbonded interactions: 104131 Sorted by model distance: nonbonded pdb=" O LEU D 25 " pdb=" NH2 ARG D 51 " model vdw 2.208 3.120 nonbonded pdb=" O LEU F 551 " pdb=" OG1 THR F 554 " model vdw 2.229 3.040 nonbonded pdb=" OG1 THR A 264 " pdb=" O CYS A 270 " model vdw 2.239 3.040 nonbonded pdb=" O GLN E 609 " pdb=" ND2 ASN E 614 " model vdw 2.266 3.120 nonbonded pdb=" OD1 ASN E 549 " pdb=" ND2 ASN E 584 " model vdw 2.274 3.120 ... (remaining 104126 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } ncs_group { reference = (chain 'E' and resid 354 through 638) selection = (chain 'F' and (resid 354 through 457 or resid 511 through 638)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 12.870 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.580 Check model and map are aligned: 0.090 Set scattering table: 0.130 Process input model: 33.700 Find NCS groups from input model: 0.470 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:4.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7885 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 13763 Z= 0.155 Angle : 0.686 9.891 18722 Z= 0.391 Chirality : 0.043 0.192 2219 Planarity : 0.005 0.102 2434 Dihedral : 14.152 83.150 5104 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 10.62 Ramachandran Plot: Outliers : 0.73 % Allowed : 6.96 % Favored : 92.31 % Rotamer: Outliers : 0.97 % Allowed : 0.90 % Favored : 98.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.39 % Cis-general : 0.00 % Twisted Proline : 1.75 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.20), residues: 1782 helix: 0.68 (0.18), residues: 903 sheet: -2.19 (0.38), residues: 180 loop : -2.15 (0.23), residues: 699 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP E 548 HIS 0.005 0.001 HIS F 521 PHE 0.008 0.001 PHE C 27 TYR 0.020 0.001 TYR D 34 ARG 0.003 0.000 ARG E 640 Details of bonding type rmsd hydrogen bonds : bond 0.19416 ( 691) hydrogen bonds : angle 6.19290 ( 2034) covalent geometry : bond 0.00267 (13763) covalent geometry : angle 0.68602 (18722) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 153 time to evaluate : 1.535 Fit side-chains REVERT: D 62 LYS cc_start: 0.7924 (OUTLIER) cc_final: 0.7677 (tptp) REVERT: D 94 MET cc_start: 0.7560 (tmm) cc_final: 0.6690 (tmm) REVERT: E 421 MET cc_start: 0.7459 (ppp) cc_final: 0.7240 (ptt) REVERT: E 521 HIS cc_start: 0.9010 (m90) cc_final: 0.8505 (m-70) REVERT: E 528 ASP cc_start: 0.7386 (m-30) cc_final: 0.7145 (m-30) REVERT: F 439 ASN cc_start: 0.8766 (m-40) cc_final: 0.8550 (m-40) outliers start: 14 outliers final: 2 residues processed: 166 average time/residue: 0.3262 time to fit residues: 81.5293 Evaluate side-chains 124 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 121 time to evaluate : 1.896 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain D residue 62 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 150 optimal weight: 0.8980 chunk 134 optimal weight: 5.9990 chunk 74 optimal weight: 0.9990 chunk 46 optimal weight: 2.9990 chunk 91 optimal weight: 7.9990 chunk 72 optimal weight: 4.9990 chunk 139 optimal weight: 5.9990 chunk 53 optimal weight: 4.9990 chunk 84 optimal weight: 0.6980 chunk 103 optimal weight: 0.0170 chunk 161 optimal weight: 8.9990 overall best weight: 1.1222 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 128 ASN D 101 ASN E 575 ASN E 614 ASN F 507 ASN F 521 HIS F 533 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.095882 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3419 r_free = 0.3419 target = 0.074221 restraints weight = 52128.568| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.076071 restraints weight = 27110.595| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.077270 restraints weight = 17640.512| |-----------------------------------------------------------------------------| r_work (final): 0.3466 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7899 moved from start: 0.1267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 13763 Z= 0.128 Angle : 0.615 10.079 18722 Z= 0.315 Chirality : 0.044 0.198 2219 Planarity : 0.005 0.092 2434 Dihedral : 4.809 56.365 1937 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 8.03 Ramachandran Plot: Outliers : 0.22 % Allowed : 6.51 % Favored : 93.27 % Rotamer: Outliers : 0.90 % Allowed : 8.55 % Favored : 90.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.59 (0.20), residues: 1782 helix: 1.01 (0.17), residues: 930 sheet: -2.07 (0.39), residues: 170 loop : -1.93 (0.24), residues: 682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 628 HIS 0.006 0.001 HIS E 441 PHE 0.009 0.001 PHE C 27 TYR 0.009 0.001 TYR F 578 ARG 0.004 0.000 ARG B 228 Details of bonding type rmsd hydrogen bonds : bond 0.04449 ( 691) hydrogen bonds : angle 4.37168 ( 2034) covalent geometry : bond 0.00290 (13763) covalent geometry : angle 0.61508 (18722) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 142 time to evaluate : 1.688 Fit side-chains revert: symmetry clash REVERT: B 228 ARG cc_start: 0.8270 (mpt-90) cc_final: 0.7998 (ptp90) REVERT: C 232 THR cc_start: 0.7992 (m) cc_final: 0.7713 (p) REVERT: D 94 MET cc_start: 0.7647 (tmm) cc_final: 0.7179 (tmm) REVERT: E 408 LYS cc_start: 0.8228 (ptpp) cc_final: 0.7101 (ptmm) REVERT: E 421 MET cc_start: 0.7460 (ppp) cc_final: 0.7241 (ptt) REVERT: E 521 HIS cc_start: 0.9079 (m90) cc_final: 0.8617 (m170) REVERT: F 439 ASN cc_start: 0.8710 (m-40) cc_final: 0.8302 (m110) REVERT: F 523 LEU cc_start: 0.8866 (tt) cc_final: 0.8629 (mt) outliers start: 13 outliers final: 12 residues processed: 146 average time/residue: 0.3025 time to fit residues: 68.5194 Evaluate side-chains 146 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 134 time to evaluate : 2.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain B residue 110 LEU Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain D residue 111 VAL Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 438 THR Chi-restraints excluded: chain F residue 627 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 111 optimal weight: 1.9990 chunk 77 optimal weight: 2.9990 chunk 81 optimal weight: 0.0170 chunk 71 optimal weight: 0.7980 chunk 43 optimal weight: 3.9990 chunk 1 optimal weight: 1.9990 chunk 55 optimal weight: 0.7980 chunk 170 optimal weight: 10.0000 chunk 115 optimal weight: 5.9990 chunk 27 optimal weight: 0.5980 chunk 116 optimal weight: 0.0010 overall best weight: 0.4424 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 507 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3881 r_free = 0.3881 target = 0.097129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.075581 restraints weight = 52416.404| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.077455 restraints weight = 26977.625| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3522 r_free = 0.3522 target = 0.078683 restraints weight = 17408.890| |-----------------------------------------------------------------------------| r_work (final): 0.3498 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7852 moved from start: 0.1672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.083 13763 Z= 0.109 Angle : 0.574 7.566 18722 Z= 0.291 Chirality : 0.042 0.156 2219 Planarity : 0.005 0.102 2434 Dihedral : 4.496 54.647 1932 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 7.56 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.95 % Favored : 93.88 % Rotamer: Outliers : 0.90 % Allowed : 11.59 % Favored : 87.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.21), residues: 1782 helix: 1.12 (0.17), residues: 929 sheet: -1.97 (0.41), residues: 166 loop : -1.73 (0.24), residues: 687 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 628 HIS 0.006 0.000 HIS E 441 PHE 0.007 0.001 PHE A 100 TYR 0.023 0.001 TYR E 358 ARG 0.004 0.000 ARG E 580 Details of bonding type rmsd hydrogen bonds : bond 0.03514 ( 691) hydrogen bonds : angle 3.99392 ( 2034) covalent geometry : bond 0.00241 (13763) covalent geometry : angle 0.57377 (18722) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 154 time to evaluate : 1.451 Fit side-chains revert: symmetry clash REVERT: C 232 THR cc_start: 0.7955 (m) cc_final: 0.7633 (p) REVERT: D 245 HIS cc_start: 0.8272 (m-70) cc_final: 0.7961 (m-70) REVERT: E 374 ASN cc_start: 0.7571 (p0) cc_final: 0.7200 (p0) REVERT: E 408 LYS cc_start: 0.8210 (ptpp) cc_final: 0.7171 (ptmm) REVERT: E 521 HIS cc_start: 0.9091 (m90) cc_final: 0.8615 (m170) REVERT: F 439 ASN cc_start: 0.8702 (m-40) cc_final: 0.8358 (m-40) outliers start: 13 outliers final: 9 residues processed: 159 average time/residue: 0.2141 time to fit residues: 53.0463 Evaluate side-chains 144 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 135 time to evaluate : 1.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain F residue 370 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 111 optimal weight: 4.9990 chunk 145 optimal weight: 9.9990 chunk 59 optimal weight: 1.9990 chunk 88 optimal weight: 0.9990 chunk 120 optimal weight: 0.5980 chunk 157 optimal weight: 9.9990 chunk 93 optimal weight: 4.9990 chunk 40 optimal weight: 0.3980 chunk 105 optimal weight: 0.9980 chunk 153 optimal weight: 0.3980 chunk 177 optimal weight: 1.9990 overall best weight: 0.6782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 185 HIS ** F 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3915 r_free = 0.3915 target = 0.097958 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3504 r_free = 0.3504 target = 0.076733 restraints weight = 52451.118| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.078600 restraints weight = 27390.770| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3567 r_free = 0.3567 target = 0.079800 restraints weight = 17715.094| |-----------------------------------------------------------------------------| r_work (final): 0.3554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.1898 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.084 13763 Z= 0.106 Angle : 0.582 10.915 18722 Z= 0.290 Chirality : 0.042 0.288 2219 Planarity : 0.005 0.108 2434 Dihedral : 4.448 54.370 1932 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 7.59 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.17 % Favored : 93.66 % Rotamer: Outliers : 1.10 % Allowed : 14.00 % Favored : 84.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.28 (0.21), residues: 1782 helix: 1.20 (0.17), residues: 932 sheet: -1.86 (0.42), residues: 156 loop : -1.71 (0.24), residues: 694 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 648 HIS 0.005 0.001 HIS E 441 PHE 0.007 0.001 PHE C 27 TYR 0.021 0.001 TYR E 358 ARG 0.006 0.000 ARG B 228 Details of bonding type rmsd hydrogen bonds : bond 0.03357 ( 691) hydrogen bonds : angle 3.83702 ( 2034) covalent geometry : bond 0.00241 (13763) covalent geometry : angle 0.58153 (18722) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 145 time to evaluate : 1.714 Fit side-chains REVERT: B 235 MET cc_start: 0.7693 (mtt) cc_final: 0.7460 (mtt) REVERT: C 168 ASN cc_start: 0.7930 (m-40) cc_final: 0.7667 (m110) REVERT: C 232 THR cc_start: 0.7874 (m) cc_final: 0.7546 (p) REVERT: D 94 MET cc_start: 0.7415 (tmm) cc_final: 0.6826 (tmm) REVERT: E 374 ASN cc_start: 0.7406 (p0) cc_final: 0.6941 (p0) REVERT: E 408 LYS cc_start: 0.8249 (ptpp) cc_final: 0.7254 (ptmm) REVERT: E 521 HIS cc_start: 0.9093 (m90) cc_final: 0.8660 (m170) REVERT: E 547 MET cc_start: 0.8206 (ptm) cc_final: 0.7972 (ppp) REVERT: F 439 ASN cc_start: 0.8717 (m-40) cc_final: 0.8380 (m-40) REVERT: F 523 LEU cc_start: 0.8831 (tt) cc_final: 0.8609 (mt) REVERT: F 578 TYR cc_start: 0.4554 (t80) cc_final: 0.3915 (t80) outliers start: 16 outliers final: 12 residues processed: 155 average time/residue: 0.2205 time to fit residues: 53.5381 Evaluate side-chains 149 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 137 time to evaluate : 1.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 506 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 176 optimal weight: 10.0000 chunk 86 optimal weight: 6.9990 chunk 69 optimal weight: 0.0470 chunk 169 optimal weight: 7.9990 chunk 72 optimal weight: 1.9990 chunk 104 optimal weight: 1.9990 chunk 107 optimal weight: 0.0980 chunk 134 optimal weight: 3.9990 chunk 132 optimal weight: 0.9990 chunk 28 optimal weight: 1.9990 chunk 140 optimal weight: 0.7980 overall best weight: 0.7882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3882 r_free = 0.3882 target = 0.096457 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.075827 restraints weight = 51522.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3508 r_free = 0.3508 target = 0.077591 restraints weight = 26822.919| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.078728 restraints weight = 17336.045| |-----------------------------------------------------------------------------| r_work (final): 0.3516 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7853 moved from start: 0.2041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.085 13763 Z= 0.105 Angle : 0.578 10.968 18722 Z= 0.288 Chirality : 0.042 0.343 2219 Planarity : 0.005 0.111 2434 Dihedral : 4.395 54.541 1932 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 7.59 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.23 % Favored : 93.60 % Rotamer: Outliers : 1.24 % Allowed : 15.66 % Favored : 83.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.21), residues: 1782 helix: 1.25 (0.17), residues: 933 sheet: -1.85 (0.42), residues: 158 loop : -1.70 (0.24), residues: 691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 548 HIS 0.004 0.001 HIS E 441 PHE 0.008 0.001 PHE C 27 TYR 0.020 0.001 TYR E 358 ARG 0.004 0.000 ARG E 580 Details of bonding type rmsd hydrogen bonds : bond 0.03260 ( 691) hydrogen bonds : angle 3.78159 ( 2034) covalent geometry : bond 0.00243 (13763) covalent geometry : angle 0.57804 (18722) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 141 time to evaluate : 1.506 Fit side-chains REVERT: C 232 THR cc_start: 0.7895 (m) cc_final: 0.7564 (p) REVERT: D 94 MET cc_start: 0.7342 (tmm) cc_final: 0.6967 (tmm) REVERT: E 374 ASN cc_start: 0.7587 (p0) cc_final: 0.7336 (p0) REVERT: E 375 MET cc_start: 0.7129 (mmm) cc_final: 0.6874 (mmm) REVERT: E 408 LYS cc_start: 0.8229 (ptpp) cc_final: 0.8026 (ptpp) REVERT: E 521 HIS cc_start: 0.9082 (m90) cc_final: 0.8669 (m170) REVERT: F 439 ASN cc_start: 0.8716 (m-40) cc_final: 0.8359 (m-40) outliers start: 18 outliers final: 12 residues processed: 152 average time/residue: 0.2093 time to fit residues: 49.5540 Evaluate side-chains 149 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 137 time to evaluate : 1.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 506 MET Chi-restraints excluded: chain F residue 555 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 138 optimal weight: 0.0170 chunk 3 optimal weight: 0.9980 chunk 52 optimal weight: 0.9980 chunk 102 optimal weight: 2.9990 chunk 113 optimal weight: 1.9990 chunk 16 optimal weight: 2.9990 chunk 73 optimal weight: 10.0000 chunk 127 optimal weight: 2.9990 chunk 72 optimal weight: 5.9990 chunk 137 optimal weight: 4.9990 chunk 77 optimal weight: 0.9990 overall best weight: 1.0022 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 131 ASN ** F 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.095712 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3457 r_free = 0.3457 target = 0.074644 restraints weight = 51729.484| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3495 r_free = 0.3495 target = 0.076441 restraints weight = 26991.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3520 r_free = 0.3520 target = 0.077627 restraints weight = 17458.648| |-----------------------------------------------------------------------------| r_work (final): 0.3505 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.2145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 13763 Z= 0.110 Angle : 0.586 11.362 18722 Z= 0.291 Chirality : 0.043 0.332 2219 Planarity : 0.005 0.113 2434 Dihedral : 4.412 55.452 1932 Min Nonbonded Distance : 2.501 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.62 % Favored : 93.21 % Rotamer: Outliers : 1.17 % Allowed : 16.21 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.21), residues: 1782 helix: 1.28 (0.17), residues: 933 sheet: -1.73 (0.43), residues: 152 loop : -1.69 (0.24), residues: 697 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 648 HIS 0.004 0.001 HIS E 441 PHE 0.008 0.001 PHE C 27 TYR 0.023 0.001 TYR F 568 ARG 0.003 0.000 ARG B 228 Details of bonding type rmsd hydrogen bonds : bond 0.03332 ( 691) hydrogen bonds : angle 3.80590 ( 2034) covalent geometry : bond 0.00257 (13763) covalent geometry : angle 0.58612 (18722) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 138 time to evaluate : 1.688 Fit side-chains REVERT: C 232 THR cc_start: 0.7857 (m) cc_final: 0.7490 (p) REVERT: D 94 MET cc_start: 0.7387 (tmm) cc_final: 0.7045 (tmm) REVERT: E 374 ASN cc_start: 0.7379 (p0) cc_final: 0.6994 (p0) REVERT: E 521 HIS cc_start: 0.9077 (m90) cc_final: 0.8615 (m170) REVERT: E 637 LEU cc_start: 0.6386 (OUTLIER) cc_final: 0.6160 (mt) REVERT: F 363 MET cc_start: 0.5572 (tmm) cc_final: 0.5180 (tmm) REVERT: F 439 ASN cc_start: 0.8671 (m-40) cc_final: 0.8407 (m-40) outliers start: 17 outliers final: 14 residues processed: 148 average time/residue: 0.2242 time to fit residues: 52.2920 Evaluate side-chains 150 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 135 time to evaluate : 1.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain E residue 637 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 438 THR Chi-restraints excluded: chain F residue 506 MET Chi-restraints excluded: chain F residue 555 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 141 optimal weight: 3.9990 chunk 79 optimal weight: 3.9990 chunk 143 optimal weight: 9.9990 chunk 8 optimal weight: 0.3980 chunk 161 optimal weight: 2.9990 chunk 26 optimal weight: 3.9990 chunk 6 optimal weight: 8.9990 chunk 152 optimal weight: 6.9990 chunk 168 optimal weight: 9.9990 chunk 120 optimal weight: 1.9990 chunk 93 optimal weight: 4.9990 overall best weight: 2.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 185 HIS F 457 GLN F 507 ASN ** F 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3818 r_free = 0.3818 target = 0.092509 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.071700 restraints weight = 52339.248| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.073413 restraints weight = 27510.043| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3451 r_free = 0.3451 target = 0.074524 restraints weight = 17908.208| |-----------------------------------------------------------------------------| r_work (final): 0.3436 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7978 moved from start: 0.2193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 13763 Z= 0.188 Angle : 0.662 10.827 18722 Z= 0.334 Chirality : 0.045 0.342 2219 Planarity : 0.005 0.115 2434 Dihedral : 4.871 59.392 1932 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 9.89 Ramachandran Plot: Outliers : 0.22 % Allowed : 7.69 % Favored : 92.09 % Rotamer: Outliers : 1.45 % Allowed : 16.62 % Favored : 81.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.45 (0.21), residues: 1782 helix: 1.07 (0.17), residues: 938 sheet: -2.12 (0.38), residues: 186 loop : -1.74 (0.24), residues: 658 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 548 HIS 0.005 0.001 HIS A 185 PHE 0.014 0.002 PHE C 27 TYR 0.023 0.002 TYR E 583 ARG 0.004 0.000 ARG E 580 Details of bonding type rmsd hydrogen bonds : bond 0.04428 ( 691) hydrogen bonds : angle 4.20780 ( 2034) covalent geometry : bond 0.00442 (13763) covalent geometry : angle 0.66174 (18722) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 146 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 125 time to evaluate : 1.625 Fit side-chains REVERT: C 232 THR cc_start: 0.7735 (m) cc_final: 0.7507 (p) REVERT: E 357 MET cc_start: 0.6958 (mmm) cc_final: 0.6660 (mmm) REVERT: E 521 HIS cc_start: 0.9085 (m90) cc_final: 0.8721 (m170) REVERT: E 637 LEU cc_start: 0.6410 (OUTLIER) cc_final: 0.6177 (mt) REVERT: F 363 MET cc_start: 0.5784 (tmm) cc_final: 0.5464 (tmm) REVERT: F 439 ASN cc_start: 0.8705 (m-40) cc_final: 0.8359 (m-40) outliers start: 21 outliers final: 17 residues processed: 138 average time/residue: 0.2260 time to fit residues: 49.6434 Evaluate side-chains 141 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 123 time to evaluate : 1.694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 172 HIS Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 216 VAL Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 66 VAL Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain E residue 637 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 506 MET Chi-restraints excluded: chain F residue 521 HIS Chi-restraints excluded: chain F residue 583 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 146 optimal weight: 0.0010 chunk 174 optimal weight: 8.9990 chunk 46 optimal weight: 4.9990 chunk 143 optimal weight: 0.3980 chunk 76 optimal weight: 0.8980 chunk 107 optimal weight: 0.0970 chunk 100 optimal weight: 0.8980 chunk 149 optimal weight: 0.3980 chunk 136 optimal weight: 0.8980 chunk 81 optimal weight: 3.9990 chunk 106 optimal weight: 1.9990 overall best weight: 0.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 549 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 584 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3912 r_free = 0.3912 target = 0.097888 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.076761 restraints weight = 52659.271| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.078615 restraints weight = 27521.341| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3558 r_free = 0.3558 target = 0.079747 restraints weight = 17766.671| |-----------------------------------------------------------------------------| r_work (final): 0.3546 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7865 moved from start: 0.2296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.088 13763 Z= 0.105 Angle : 0.610 12.099 18722 Z= 0.298 Chirality : 0.043 0.336 2219 Planarity : 0.005 0.115 2434 Dihedral : 4.498 56.185 1932 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.95 % Favored : 93.88 % Rotamer: Outliers : 1.03 % Allowed : 17.10 % Favored : 81.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.21), residues: 1782 helix: 1.32 (0.17), residues: 932 sheet: -1.75 (0.40), residues: 176 loop : -1.65 (0.24), residues: 674 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 648 HIS 0.005 0.000 HIS E 441 PHE 0.008 0.001 PHE B 27 TYR 0.021 0.001 TYR D 34 ARG 0.004 0.000 ARG B 228 Details of bonding type rmsd hydrogen bonds : bond 0.03111 ( 691) hydrogen bonds : angle 3.80782 ( 2034) covalent geometry : bond 0.00241 (13763) covalent geometry : angle 0.61044 (18722) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 155 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 140 time to evaluate : 1.527 Fit side-chains REVERT: C 232 THR cc_start: 0.7725 (m) cc_final: 0.7387 (p) REVERT: D 94 MET cc_start: 0.7383 (tmm) cc_final: 0.6644 (tmm) REVERT: E 357 MET cc_start: 0.7000 (mmm) cc_final: 0.6752 (mmm) REVERT: E 421 MET cc_start: 0.6897 (ppp) cc_final: 0.6608 (pmm) REVERT: E 521 HIS cc_start: 0.9114 (m90) cc_final: 0.8698 (m-70) REVERT: E 637 LEU cc_start: 0.6362 (OUTLIER) cc_final: 0.6149 (mt) REVERT: F 363 MET cc_start: 0.5789 (tmm) cc_final: 0.5578 (tmm) REVERT: F 439 ASN cc_start: 0.8639 (m-40) cc_final: 0.8364 (m-40) outliers start: 15 outliers final: 12 residues processed: 148 average time/residue: 0.2172 time to fit residues: 49.8945 Evaluate side-chains 146 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 133 time to evaluate : 1.495 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain E residue 637 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 506 MET Chi-restraints excluded: chain F residue 555 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 34 optimal weight: 0.8980 chunk 5 optimal weight: 6.9990 chunk 23 optimal weight: 3.9990 chunk 12 optimal weight: 0.6980 chunk 57 optimal weight: 0.0020 chunk 51 optimal weight: 4.9990 chunk 111 optimal weight: 3.9990 chunk 80 optimal weight: 3.9990 chunk 121 optimal weight: 0.5980 chunk 149 optimal weight: 0.1980 chunk 114 optimal weight: 4.9990 overall best weight: 0.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3884 r_free = 0.3884 target = 0.096689 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.076068 restraints weight = 51279.112| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.077848 restraints weight = 26919.997| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.078927 restraints weight = 17354.993| |-----------------------------------------------------------------------------| r_work (final): 0.3514 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7846 moved from start: 0.2466 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.086 13763 Z= 0.102 Angle : 0.604 13.064 18722 Z= 0.294 Chirality : 0.043 0.354 2219 Planarity : 0.005 0.115 2434 Dihedral : 4.315 47.242 1932 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 7.30 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.23 % Favored : 93.60 % Rotamer: Outliers : 1.24 % Allowed : 17.10 % Favored : 81.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.14 (0.21), residues: 1782 helix: 1.28 (0.17), residues: 936 sheet: -1.72 (0.42), residues: 162 loop : -1.62 (0.24), residues: 684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 648 HIS 0.005 0.001 HIS E 441 PHE 0.007 0.001 PHE A 100 TYR 0.021 0.001 TYR D 34 ARG 0.004 0.000 ARG E 580 Details of bonding type rmsd hydrogen bonds : bond 0.03048 ( 691) hydrogen bonds : angle 3.74442 ( 2034) covalent geometry : bond 0.00236 (13763) covalent geometry : angle 0.60377 (18722) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 139 time to evaluate : 1.637 Fit side-chains REVERT: B 235 MET cc_start: 0.7678 (mtt) cc_final: 0.7463 (mtt) REVERT: C 232 THR cc_start: 0.7728 (m) cc_final: 0.7403 (p) REVERT: D 94 MET cc_start: 0.7190 (tmm) cc_final: 0.6621 (tmm) REVERT: D 245 HIS cc_start: 0.8175 (m-70) cc_final: 0.7889 (m-70) REVERT: E 357 MET cc_start: 0.6915 (mmm) cc_final: 0.6699 (mmm) REVERT: E 521 HIS cc_start: 0.9075 (m90) cc_final: 0.8754 (m170) REVERT: E 600 LYS cc_start: 0.8147 (mmtt) cc_final: 0.7492 (mmmt) REVERT: F 357 MET cc_start: 0.7014 (tpp) cc_final: 0.5201 (tmm) REVERT: F 363 MET cc_start: 0.5648 (tmm) cc_final: 0.5447 (tmm) REVERT: F 523 LEU cc_start: 0.8640 (mm) cc_final: 0.8188 (tt) REVERT: F 628 TRP cc_start: 0.7288 (t60) cc_final: 0.6868 (t60) outliers start: 18 outliers final: 11 residues processed: 149 average time/residue: 0.2186 time to fit residues: 51.6477 Evaluate side-chains 148 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 137 time to evaluate : 1.583 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 506 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 37 optimal weight: 0.9990 chunk 133 optimal weight: 0.0770 chunk 111 optimal weight: 0.9980 chunk 145 optimal weight: 0.7980 chunk 165 optimal weight: 3.9990 chunk 84 optimal weight: 0.7980 chunk 45 optimal weight: 0.9980 chunk 29 optimal weight: 0.7980 chunk 1 optimal weight: 7.9990 chunk 116 optimal weight: 0.5980 chunk 69 optimal weight: 0.9990 overall best weight: 0.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3882 r_free = 0.3882 target = 0.096457 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.075409 restraints weight = 51720.328| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.077219 restraints weight = 26970.772| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3531 r_free = 0.3531 target = 0.078395 restraints weight = 17472.406| |-----------------------------------------------------------------------------| r_work (final): 0.3518 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7841 moved from start: 0.2552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.092 13763 Z= 0.103 Angle : 0.615 12.830 18722 Z= 0.298 Chirality : 0.043 0.346 2219 Planarity : 0.005 0.113 2434 Dihedral : 4.157 37.975 1931 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 7.23 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.23 % Favored : 93.60 % Rotamer: Outliers : 0.83 % Allowed : 17.45 % Favored : 81.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.08 (0.21), residues: 1782 helix: 1.30 (0.17), residues: 936 sheet: -1.66 (0.42), residues: 162 loop : -1.57 (0.24), residues: 684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 648 HIS 0.005 0.000 HIS E 441 PHE 0.007 0.001 PHE A 100 TYR 0.022 0.001 TYR D 34 ARG 0.003 0.000 ARG B 228 Details of bonding type rmsd hydrogen bonds : bond 0.03014 ( 691) hydrogen bonds : angle 3.75673 ( 2034) covalent geometry : bond 0.00240 (13763) covalent geometry : angle 0.61499 (18722) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3564 Ramachandran restraints generated. 1782 Oldfield, 0 Emsley, 1782 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 141 time to evaluate : 1.501 Fit side-chains REVERT: C 232 THR cc_start: 0.7717 (m) cc_final: 0.7394 (p) REVERT: D 94 MET cc_start: 0.7201 (tmm) cc_final: 0.6648 (tmm) REVERT: E 375 MET cc_start: 0.6993 (mmm) cc_final: 0.4757 (ptp) REVERT: E 421 MET cc_start: 0.6871 (ppp) cc_final: 0.6522 (pmm) REVERT: E 521 HIS cc_start: 0.9080 (m90) cc_final: 0.8764 (m170) REVERT: F 357 MET cc_start: 0.6971 (tpp) cc_final: 0.5138 (tmm) REVERT: F 628 TRP cc_start: 0.7233 (t60) cc_final: 0.6827 (t60) outliers start: 12 outliers final: 12 residues processed: 145 average time/residue: 0.2189 time to fit residues: 49.8957 Evaluate side-chains 148 residues out of total 1450 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 136 time to evaluate : 1.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 159 ASP Chi-restraints excluded: chain A residue 244 MET Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 221 VAL Chi-restraints excluded: chain C residue 293 ILE Chi-restraints excluded: chain C residue 301 LEU Chi-restraints excluded: chain D residue 131 ASN Chi-restraints excluded: chain E residue 520 LEU Chi-restraints excluded: chain F residue 370 LEU Chi-restraints excluded: chain F residue 506 MET Chi-restraints excluded: chain F residue 521 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 178 random chunks: chunk 86 optimal weight: 10.0000 chunk 45 optimal weight: 0.6980 chunk 14 optimal weight: 0.9990 chunk 129 optimal weight: 0.9990 chunk 77 optimal weight: 0.0370 chunk 163 optimal weight: 2.9990 chunk 121 optimal weight: 5.9990 chunk 172 optimal weight: 0.6980 chunk 72 optimal weight: 3.9990 chunk 151 optimal weight: 9.9990 chunk 100 optimal weight: 3.9990 overall best weight: 0.6862 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 601 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3916 r_free = 0.3916 target = 0.098317 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3506 r_free = 0.3506 target = 0.077270 restraints weight = 52906.299| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.079090 restraints weight = 27647.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3568 r_free = 0.3568 target = 0.080276 restraints weight = 17995.031| |-----------------------------------------------------------------------------| r_work (final): 0.3554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7845 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.086 13763 Z= 0.105 Angle : 0.621 12.509 18722 Z= 0.300 Chirality : 0.043 0.327 2219 Planarity : 0.005 0.114 2434 Dihedral : 4.148 39.133 1931 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.34 % Favored : 93.49 % Rotamer: Outliers : 0.83 % Allowed : 17.86 % Favored : 81.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.21), residues: 1782 helix: 1.31 (0.17), residues: 936 sheet: -1.63 (0.42), residues: 162 loop : -1.54 (0.24), residues: 684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 648 HIS 0.005 0.001 HIS E 441 PHE 0.007 0.001 PHE A 100 TYR 0.021 0.001 TYR D 34 ARG 0.003 0.000 ARG B 228 Details of bonding type rmsd hydrogen bonds : bond 0.03029 ( 691) hydrogen bonds : angle 3.75047 ( 2034) covalent geometry : bond 0.00243 (13763) covalent geometry : angle 0.62103 (18722) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5743.42 seconds wall clock time: 102 minutes 41.77 seconds (6161.77 seconds total)